2-Phenylethanol

Introduction

CAS No. :	60-12-8	MDL No. :	MFCD00002886
Formula :	C8H10O	Boiling Point :	-
Linear Structure Formula :	C6H5(CH2)2OH	InChI Key :	WRMNZCZEMHIOCP-UHFFFAOYSA-N
M.W :	122.16	Pubchem ID :	6054
Synonyms :	Phenylethyl alcohol;Phenethyl alcohol;NSC 406252;Phenylethanol;Benzeneethanol;2-Phenylethyl alcohol;Benzyl carbinol

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.38
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	1.36
Log Po/w (WLOGP) :	1.22
Log Po/w (MLOGP) :	1.87
Log Po/w (SILICOS-IT) :	2.03
Consensus Log Po/w :	1.64

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	1.87 mg/ml ; 0.0153 mol/l
Class :	Very soluble
Log S (Ali) :	-1.39
Solubility :	5.01 mg/ml ; 0.041 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.58
Solubility :	0.318 mg/ml ; 0.0026 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.0

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P280-P301+P312+P330-P305+P351+P338-P312-P337+P313-P501	UN#:	N/A
Hazard Statements:	H302-H313-H319	Packing Group:	N/A
GHS Pictogram:

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